Abstract

We present a new reactive force field derived to accurately model large molecular and condensed phase systems of H, B, and N atoms. has been tested against quantum calculation data for B–H, B–B, and B–N bonddissociations and for H–B–H, B–N–B, and N–B–N bond angle strain energies of various molecular clusters. The accuracy of the developed for B–N–H systems is also tested for (i) H–B and H–B bondenergies as a function of out of plane in and , respectively, (ii) the reactionenergy for the , and (iii) crystal properties such as lattice parameters and equations of states for the hexagonal type with a graphite structure and for the cubic type with a zinc-blende structure. For all these systems, gives reliable results consistent with those from quantum calculations as it describes well bond breaking and formation in chemical processes and physical properties. Consequently, the molecular-dynamics simulation based on is expected to give a good description of large systems ( atoms even on the one-CPU machine) with hydrogen, boron, and nitrogen atoms.

Received 02 November 2004Accepted 21 June 2005Published online 19 September 2005

Acknowledgments:

This research was supported by a grant (Code No. 04K1501-02210) from “Center for Nanostructured Materials Technology” under “21st Century Frontier R&D Programs” of the Korean Ministry of Science and Technology.